51655407 -OEChem-03282408493D 50 51 0 1 0 0 0 0 0999 V2000 3.8267 1.2983 -0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.9720 2.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 0.6626 0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 3.5956 -0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -4.4889 -0.9727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -0.1363 -1.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 0.8477 -0.0219 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9626 0.2622 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6060 0.1558 1.0076 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7025 -0.3438 0.3536 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1574 -1.0026 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 2.3025 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 2.5242 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -1.6545 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -2.1672 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 3.3243 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -2.8895 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 -2.3947 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 -1.5282 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 -2.9546 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -3.3425 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 0.6510 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 1.7592 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 3.1648 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8832 1.3871 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -0.0044 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 0.6975 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 0.0608 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -0.7106 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 -0.5402 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 -0.7476 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -1.3012 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 1.1846 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 4.3465 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 3.1654 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -3.7426 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 -1.8173 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -0.8998 2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 -2.4965 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -1.0820 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -2.3145 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 -3.3766 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 -3.7895 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8948 3.8932 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 3.3875 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 3.3048 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6290 2.1690 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -0.7876 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 -0.1292 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9445 -0.1696 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 13 2 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 51655407 > 0.8 > 1 11 23 24 10 6 31 27 32 18 34 16 25 20 17 26 12 5 19 13 29 7 3 28 33 14 4 15 22 30 21 2 9 8 > 32 1 -0.43 10 0.42 11 0.14 12 -0.12 13 0.71 14 -0.28 15 -0.28 16 -0.3 17 -0.14 18 -0.14 19 0.14 2 -0.68 20 0.14 21 0.54 22 0.71 23 -0.12 24 0.14 25 -0.29 26 0.14 3 -0.43 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 47 0.15 5 -0.57 6 -0.57 7 0.14 8 0.28 9 0.28 > 3.8 > 8 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 26 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 12 13 rings > 26 > 4 > 0 > 3 > 0 > 0 > 1 > 13 > 031432EF00000001 > 86.9124 > 40.597 > 10165383 225 17910417278469062793 10871710 139 17544485609446094590 10906281 52 17977963293257534714 1100329 8 18410851062910274022 11370993 70 18410572920052497868 12553582 1 17834981684384675146 12730499 353 18410018762414057113 1361 2 18267015253835167341 138480 1 18051130289763260676 14117953 113 15675190652689573037 14251751 93 18048313637800421424 14713325 29 18044946902646389632 18785283 64 18336276634773303553 19930381 70 18338234869330334237 20775438 99 16978673614847313285 22907989 373 17760922244280362804 23419403 2 17900297180442386155 23559900 14 18267009567288028029 238 59 18412252948329621135 2748010 2 18340225024089401578 3323516 105 18337674088546309375 474 4 18339075995609297813 484989 97 18338807800809454527 6287921 2 18261967232527285765 6443956 14 17977386031913842756 9981440 41 18265882739030121992 > 499.85 7.55 5.09 1.3 7.79 0.65 0.51 -4.15 -2.02 -3.64 -0.61 0.36 0.58 0.54 > 1037.321 > 283.2 > 2 5 10 $$$$